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(1R,5S)-9-(10-((5-(dimethylamino)naphthalen-1-yl)sulfonyl)decyl)-9-azabicyclo[3.3.1]nonan-3-yl (2-methoxy-5-methylphenyl)carbamate

ID: ALA5275443

Max Phase: Preclinical

Molecular Formula: C39H55N3O5S

Molecular Weight: 677.95

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12

Standard InChI:  InChI=1S/C39H55N3O5S/c1-29-22-23-37(46-4)35(26-29)40-39(43)47-32-27-30-16-13-17-31(28-32)42(30)24-11-9-7-5-6-8-10-12-25-48(44,45)38-21-15-18-33-34(38)19-14-20-36(33)41(2)3/h14-15,18-23,26,30-32H,5-13,16-17,24-25,27-28H2,1-4H3,(H,40,43)

Standard InChI Key:  NFAICZMVPYUPBT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5275443

    ---

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tmem97 Sigma intracellular receptor 2 (922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 677.95Molecular Weight (Monoisotopic): 677.3862AlogP: 8.75#Rotatable Bonds: 16
Polar Surface Area: 88.18Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.27CX Basic pKa: 8.73CX LogP: 8.32CX LogD: 6.97
Aromatic Rings: 3Heavy Atoms: 48QED Weighted: 0.15Np Likeness Score: -0.78

References

1. Abatematteo FS, Majellaro M, Montsch B, Prieto-Díaz R, Niso M, Contino M, Stefanachi A, Riganti C, Mangiatordi GF, Delre P, Heffeter P, Sotelo E, Abate C..  (2023)  Development of Fluorescent 4-[4-(3H-Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl]indolyl Derivatives as High-Affinity Probes to Enable the Study of σ Receptors via Fluorescence-Based Techniques.,  66  (6): [PMID:36919956] [10.1021/acs.jmedchem.2c01227]

Source